Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A | 3712 | 3472 | -127 | A | 3599 | |||
2 | A | 1517 | 1419 | 17 | A | 1402 | |||
3 | A | 871 | 815 | -62 | A | 877 | |||
4 | A | 115 | 107 | -264 | A | 371 | |||
5 | B | 3722 | 3481 | -127 | B | 3608 | |||
6 | B | 1182 | 1105 | -161 | B | 1266 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.